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Poul Jørgensen

VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS

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Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the incident light, using SCF linear response theory. London atomic orbitals are employed, imposing gauge origin invariance on the calculations. Calculations have been carried out in the harmonic approximation for CFHDT and methyloxirane.

OriginalsprogEngelsk
TidsskriftFaraday Discussions
Vol/bind99
Sider (fra-til)165-180
Antal sider16
ISSN0301-7249
StatusUdgivet - 1994
BegivenhedDiscussion Meeting on Vibration Optical Activity - From Fundamentals to Biological Applications - GLASGOW
Varighed: 19 dec. 199421 dec. 1994

Konference

KonferenceDiscussion Meeting on Vibration Optical Activity - From Fundamentals to Biological Applications
ByGLASGOW
Periode19/12/199421/12/1994

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